(2S)-2-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)propanoic acid

• ChemBase ID: 201622
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C22H23NO6/c1-11-13(7-8-20(24)23-12(2)21(25)26)22(27)29-18-10-19-16(9-15(11)18)14-5-3-4-6-17(14)28-19/h9-10,12H,3-8H2,1-2H3,(H,23,24)(H,25,26)/t12-/m0/s1
• InChIKey: LVDVELPSMYNOFP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)propanoic acid
• IUPAC Traditional name: (2S)-2-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)propanoic acid

Database IDs

• PubChem SID: 164257532
• PubChem CID: 1760601

CALCULATED PROPERTIES

• Acid pKa: 3.3573744
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7578494
• LogD (pH = 7.4): -0.5271546
• Log P: 2.8861525
• Molar Refractivity: 104.7073 cm^3
• Polarizability: 41.1898 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds